P LATTICE,NONEQUIV.ATOMS 4 198 P213 MODE OF CALC=RELA unit=bohr 13.038921 13.038921 13.038921 90.000000 90.000000 90.000000 ATOM -1: X=0.09515000 Y=0.09515000 Z=0.09515000 MULT= 4 ISPLIT= 4 -1: X=0.40485000 Y=0.90485000 Z=0.59515000 -1: X=0.59515000 Y=0.40485000 Z=0.90485000 -1: X=0.90485000 Y=0.59515000 Z=0.40485000 Sb NPT= 781 R0=.000010000 RMT= 1.93 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.41650000 Y=0.41650000 Z=0.41650000 MULT= 4 ISPLIT= 4 -2: X=0.08350000 Y=0.58350000 Z=0.91650000 -2: X=0.91650000 Y=0.08350000 Z=0.58350000 -2: X=0.58350000 Y=0.91650000 Z=0.08350000 Li NPT= 781 R0=.000100000 RMT= 1.52 Z: 3.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.18099000 Y=0.53760000 Z=0.37950000 MULT=12 ISPLIT= 8 -3: X=0.31901000 Y=0.46240000 Z=0.87950000 -3: X=0.68099000 Y=0.96240000 Z=0.62050000 -3: X=0.37950000 Y=0.18099000 Z=0.53760000 -3: X=0.81901000 Y=0.03760000 Z=0.12050000 -3: X=0.12050000 Y=0.81901000 Z=0.03760000 -3: X=0.87950000 Y=0.31901000 Z=0.46240000 -3: X=0.62050000 Y=0.68099000 Z=0.96240000 -3: X=0.53760000 Y=0.37950000 Z=0.18099000 -3: X=0.96240000 Y=0.62050000 Z=0.68099000 -3: X=0.03760000 Y=0.12050000 Z=0.81901000 -3: X=0.46240000 Y=0.87950000 Z=0.31901000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.57230000 Y=0.57230000 Z=0.57230000 MULT= 4 ISPLIT= 4 -4: X=0.92770000 Y=0.42770000 Z=0.07230000 -4: X=0.07230000 Y=0.92770000 Z=0.42770000 -4: X=0.42770000 Y=0.07230000 Z=0.92770000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503